LMPK12050494
  LIPID_MAPS_STRUCTURE_DATABASE

 27 30  0  0  0  0  0  0  0  0999 V2000
    6.2448    9.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2448    8.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    8.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256    8.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6256    9.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    9.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    8.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064    8.4675    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0064    9.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    9.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969    8.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969    7.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    6.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    7.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    8.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    8.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    7.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5544    9.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    7.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114    6.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7086    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3100    5.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064    6.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0064    5.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
  7 17  2  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 14  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <LM_ID>
LMPK12050494

> <COMMON_NAME>
Isosophoronol

> <SYSTEMATIC_NAME>


> <FORMULA>
C21H20O6

> <MASS>
368.13

> <CATEGORY>
Polyketides [PK]

> <MAIN_CLASS>
Flavonoids [PK12]

> <SUB_CLASS>
Isoflavonoids [PK1205]

> <CLASS_LEVEL4>
-

> <SYNONYMS>


> <INCHI_KEY>
OZWAYRPZCFAHRV-UHFFFAOYSA-N

> <INCHI>
InChI=1S/C21H20O6/c1-21(2)7-6-13-16(27-21)5-4-12(20(13)25-3)14-10-26-17-9-11(22)8-15(23)18(17)19(14)24/h4-9,14,22-23H,10H2,1-3H3

> <SMILES>
C1(O)=CC2OCC(C3=CC=C4OC(C)(C)C=CC4=C3OC)C(=O)C=2C(O)=C1

> <KEGG_ID>
-

> <HMDB_ID>
-

> <CHEBI_ID>
-

> <ABBREVIATION>
-

> <CAYMAN_ID>
-

> <SWISSLIPIDS_ID>
-

> <PUBCHEM_COMPOUND_ID>
44257392

> <LIPIDBANK_ID>
-

> <ALT_CATEGORIES>
-

> <ALT_MAIN_CLASSES>
-

> <ALT_SUB_CLASSES>
-

> <ALT_CLASS_LEVEL4S>
-

> <TAXONOMY>
33090

> <CITATION>
-

$$$$